CID 139598069

Ns00000927

Structural Information

Molecular Formula
C16H27NO4
SMILES
CN(C)CC1CCCCC1(C2=CC(=CC(C2O)O)OC)O
InChI
InChI=1S/C16H27NO4/c1-17(2)10-11-6-4-5-7-16(11,20)13-8-12(21-3)9-14(18)15(13)19/h8-9,11,14-15,18-20H,4-7,10H2,1-3H3
InChIKey
YPZTVDMWRAUEBL-UHFFFAOYSA-N
Compound name
3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-5-methoxycyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.194 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.201276 170.3
[M+Na]+ 320.183218 174.3
[M-H]- 296.186724 173.7
[M+NH4]+ 315.227823 186.1
[M+K]+ 336.157158 172.5
[M+H-H2O]+ 280.191260 164.1
[M+HCOO]- 342.192201 186.0
[M+CH3COO]- 356.207851 203.2
[M+Na-2H]- 318.168666 170.4
[M]+ 297.19345142 167.2
[M]- 297.19454858 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.